Abstract
6-Chloro-3-fluoro-2-(trifluoromethyl) isonicotinic acid (6C3F2TINA) and 6-Chloro-5-fluoronicotinic acid (6C5FNA) are currently being studied using the DFT method for the detailed examination of structural and molecular character alterationsin gas as well as in several organic solvent media. Implementing electrostatic potential maps and Fukui functions analyses the reactive environment of compounds. The occurrence of the transfer of electrons and holes within the molecule is reported by a charge transfer study along with the heat maps. The orbital study investigates the electronic density and interactions within themolecules. Optical examination of compounds revealed an enhancement with the solvents. Thebonding typefound in molecules isdetermined by topographical investigation, which examines the concentration and localisationof electrons present in them. The UV–Vis spectra exhibit the absorption characteristics of these compounds. The thermodynamic investigation reveals the compound’s stability at various temperatures at 1 atm pressure.
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